(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-phenylethylcarbamoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

C31H32N4O3 — CID 58614526

IUPAC(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-phenylethylcarbamoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1)NO
InChIInChI=1S/C31H32N4O3/c36-30(34-38)15-11-23-10-13-27-24(20-23)12-14-29(27)35(31(37)32-18-16-22-6-2-1-3-7-22)19-17-25-21-33-28-9-5-4-8-26(25)28/h1-11,13,15,20-21,29,33,38H,12,14,16-19H2,(H,32,37)(H,34,36)/b15-11+
InChIKeyOSLYDCBXKHPRIL-RVDMUPIBSA-N
MW508.62 g/mol
LogP5.17
Rot. Bonds9

About (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-phenylethylcarbamoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-phenylethylcarbamoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (PubChem CID 58614526) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-phenylethylcarbamoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-phenylethylcarbamoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
PubChem CID58614526
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-phenylethylcarbamoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1)NO
InChIInChI=1S/C31H32N4O3/c36-30(34-38)15-11-23-10-13-27-24(20-23)12-14-29(27)35(31(37)32-18-16-22-6-2-1-3-7-22)19-17-25-21-33-28-9-5-4-8-26(25)28/h1-11,13,15,20-21,29,33,38H,12,14,16-19H2,(H,32,37)(H,34,36)/b15-11+
InChIKeyOSLYDCBXKHPRIL-RVDMUPIBSA-N
XLogP5.17
TPSA97.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 58614448
4-hydroxy-N-[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 76838363
N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]-1-benzofuran-2-carboxamide
CID 58614302
N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]-1H-indole-2-carboxamide
CID 58614103
N-hydroxy-3-[1-[(2-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838938
(E)-N-hydroxy-3-[(1R)-1-[(4-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 87922900
N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838721
N-hydroxy-3-[1-[(2-hydroxy-2-methylpropyl)-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838702
N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-6-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838547
4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]benzamide
CID 58613667
N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838719
(E)-N-hydroxy-3-[1-[2-(2-hydroxyethoxy)ethyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614458

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-phenylethylcarbamoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-phenylethylcarbamoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (CID 58614526) is (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-phenylethylcarbamoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-phenylethylcarbamoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-phenylethylcarbamoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-phenylethylcarbamoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The InChIKey is OSLYDCBXKHPRIL-RVDMUPIBSA-N. The full InChI is InChI=1S/C31H32N4O3/c36-30(34-38)15-11-23-10-13-27-24(20-23)12-14-29(27)35(31(37)32-18-16-22-6-2-1-3-7-22)19-17-25-21-33-28-9-5-4-8-26(25)28/h1-11,13,15,20-21,29,33,38H,12,14,16-19H2,(H,32,37)(H,34,36)/b15-11+.
What are the key properties of (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-phenylethylcarbamoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-phenylethylcarbamoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide has a molecular weight of 508.62 g/mol, XLogP of 5.17, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-phenylethylcarbamoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is sourced from PubChem (CID 58614526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).